E-LIB Suche - Ergebnisse für: Shepard, Ron

1

Graphically Contracted Function Construction with the Recur..:

Shepard, Ron
The Journal of Physical Chemistry A. 127 (2023) 48 - p. 10334-10338 , 2023

2

A Perspective on Sustainable Computational Chemistry Softwa..:

Di Felice, Rosa ; Mayes, Maricris L. ; Richard, Ryan M....
Journal of Chemical Theory and Computation. 19 (2023) 20 - p. 7056-7076 , 2023

Link: https://doi.org/10.1021/..

3

Quantification of the Ionic Character of Multiconfiguration..:

do Monte, Silmar A. ; Spada, Rene F. K. ; Alves, Rodolpho L. R....
The Journal of Physical Chemistry A. 127 (2023) 46 - p. 9842-9852 , 2023

Link: https://doi.org/10.1021/..

4

The efficient conversion between linear wave function expan..:

Shepard, Ron
Molecular Physics. , 2023

Link: https://doi.org/10.1080/..

5

The cosine-sine decomposition with different-orbitals-for-d..:

Shepard, Ron
Molecular Physics. 121 (2022) 11-12 - p. , 2022

Link: https://doi.org/10.1080/..

6

Spin-density calculation via the graphical unitary group ap..:

Spada, Rene F. K. ; Franco, Maurício P. ; Nieman, Reed...
Molecular Physics. 121 (2022) 11-12 - p. , 2022

Link: https://doi.org/10.1080/..

7

Observation of site-selective chemical bond changes via ult..:

Al-Haddad, Andre ; Oberli, Solène ; González-Vázquez, Jesús...
Nature Communications. 13 (2022) 1 - p. , 2022

Link: https://doi.org/10.1038/..

8

Edge counts for the auxiliary pair graph within the graphic..:

Brozell, Scott R. ; Shepard, Ron
Molecular Physics. 119 (2021) 21-22 - p. , 2021

Link: https://doi.org/10.1080/..

9

The generality of the GUGA MRCI approach in COLUMBUS for tr..:

Lischka, Hans ; Shepard, Ron ; Müller, Thomas...
The Journal of Chemical Physics. 152 (2020) 13 - p. , 2020

Link: https://doi.org/10.1063/..

10

Wave function analysis with a maximum flow algorithm:

Shepard, Ron ; Brozell, Scott R. ; Larson, Jeffrey..
Molecular Physics. 119 (2020) 13 - p. e1861351 , 2020

Link: https://doi.org/10.1080/..

11

The all configuration mean energy multiconfiguration self-c..:

Shepard, Ron ; Brozell, Scott R.
Molecular Physics. 117 (2019) 17 - p. 2374-2390 , 2019

Link: https://doi.org/10.1080/..

12

Representations of Shavitt Graphs Within the Graphical Unit..:

Shepard, Ron ; Brozell, Scott R. ; Gidofalvi, Gergely
Journal of Computational Chemistry. 41 (2019) 2 - p. 129-135 , 2019

Link: https://doi.org/10.1002/..

13

The Representation and Parametrization of Orthogonal Matric..:

Shepard, Ron ; Brozell, Scott R. ; Gidofalvi, Gergely
The Journal of Physical Chemistry A. 119 (2015) 28 - p. 7924-7939 , 2015

Link: https://doi.org/10.1021/..

14

The multifacet graphically contracted function method. II. ..:

Shepard, Ron ; Gidofalvi, Gergely ; Brozell, Scott R.
The Journal of Chemical Physics. 141 (2014) 6 - p. , 2014

Link: https://doi.org/10.1063/..

15

Wave function analysis with Shavitt graph density in the gr..:

Gidofalvi, Gergely ; Brozell, Scott R. ; Shepard, Ron
Theoretical Chemistry Accounts. 133 (2014) 9 - p. , 2014

Link: https://doi.org/10.1007/..